Abstract
The parallel transport of tensors such as the density kernel and Hamiltonian has been shown in the previous chapter to contribute non-zero correction terms when the support functions representing single-particle orbitals in density-matrix based ab initio calculations are allowed to change.
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Notes
- 1.
A set of RRKJ Pseudopotentials were generated using the Opium code, http://opium.sourceforge.net, using the GGA input parameters available therein, optimized for a minimum plane-wave cutoff of \(680\,\hbox{eV}\), albeit with a scalar-relativistic correction for all species and, for the transition-metal ions, some slight modifications to the core radii and a non-linear core correction of Fuchs-Scheffler characteristic radius 1.3a.u.
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O’Regan, D.D. (2012). A Numerical Study of Geometric Corrections for Representation Optimisation. In: Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems. Springer Theses. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-23238-1_6
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